4-{[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]methyl}-2,1,3-benzoxadiazole

• ChemBase ID: 772803
• Molecular Formular: C18H16FN5O
• Molecular Mass: 337.3509432
• Monoisotopic Mass: 337.13388838
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(Cc2c3c(non3)ccc2)CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCN1Cc1cccc2c1non2
• InChI: InChI=1S/C18H16FN5O/c19-12-6-7-13-15(9-12)21-18(20-13)16-5-2-8-24(16)10-11-3-1-4-14-17(11)23-25-22-14/h1,3-4,6-7,9,16H,2,5,8,10H2,(H,20,21)
• InChIKey: KSCSJEBTWSCOHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]methyl}-2,1,3-benzoxadiazole
• IUPAC Traditional name: 4-{[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]methyl}-2,1,3-benzoxadiazole
• Synonyms: 4-{[2-(5-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl}-2,1,3-benzoxadiazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.477287
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3524334
• LogD (pH = 7.4): 2.8723843
• Log P: 3.1090188
• Molar Refractivity: 91.0303 cm^3
• Polarizability: 36.528984 Å^3
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.81
• LOG S: -4.16
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 3